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{
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{
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"structure_string": "Li24 Ca48 Re14 N62 O12\n1.0\n-6.501203 6.501203 6.501203\n6.501203 -6.501203 6.501203\n6.501203 6.501203 -6.501203\nCa Li N O Re\n48 24 62 12 14\ndirect\n0.329504 0.441452 0.038804 Ca\n0.441452 0.329505 0.038805 Ca\n0.097352 0.888052 0.058548 Ca\n0.888053 0.097352 0.058548 Ca\n0.058548 0.888053 0.097352 Ca\n0.888052 0.058548 0.097352 Ca\n0.670495 0.209300 0.111948 Ca\n0.209300 0.670495 0.111948 Ca\n0.709300 0.611948 0.170495 Ca\n0.611948 0.709300 0.170495 Ca\n0.670495 0.111948 0.209300 Ca\n0.111948 0.670495 0.209300 Ca\n0.961195 0.902648 0.290700 Ca\n0.902648 0.961196 0.290700 Ca\n0.441452 0.038804 0.329504 Ca\n0.038805 0.441452 0.329505 Ca\n0.558547 0.597352 0.388052 Ca\n0.597352 0.558548 0.388052 Ca\n0.461195 0.790700 0.402648 Ca\n0.790701 0.461196 0.402648 Ca\n0.038804 0.329504 0.441452 Ca\n0.329505 0.038805 0.441452 Ca\n0.790700 0.402648 0.461195 Ca\n0.402648 0.790701 0.461196 Ca\n0.941452 0.829504 0.538804 Ca\n0.829505 0.941452 0.538805 Ca\n0.597352 0.388052 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"structure_string": "Ga2 H6\n1.0\n3.721451 0.000000 0.000000\n-1.860726 3.222872 0.000000\n0.000000 0.000000 4.582218\nGa H\n2 6\ndirect\n0.666668 0.333333 0.249999 Ga\n0.333335 0.666669 0.749999 Ga\n0.159068 0.318136 0.249999 H\n0.159069 0.840933 0.249999 H\n0.681865 0.840933 0.249999 H\n0.318134 0.159066 0.749999 H\n0.840932 0.159066 0.749999 H\n0.840935 0.681867 0.749999 H\n",
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"created_at": "2022-09-04T15:17:59.011356Z",
"updated_at": "2022-09-04T15:17:59.011383Z",
"structure_string": "Si2 H16 N4 F12\n1.0\n5.512650 0.000000 0.000000\n-2.756326 4.774078 0.000000\n0.000000 0.000000 8.881037\nF H N Si\n12 16 4 2\ndirect\n0.480163 0.519834 0.132320 F\n0.039671 0.519834 0.132320 F\n0.480164 0.960328 0.132321 F\n0.187187 0.374374 0.353294 F\n0.625623 0.812810 0.353295 F\n0.187188 0.812810 0.353295 F\n0.960330 0.480166 0.632319 F\n0.519836 0.480166 0.632319 F\n0.519837 0.039673 0.632321 F\n0.812813 0.187188 0.853296 F\n0.374375 0.187188 0.853296 F\n0.812812 0.625627 0.853296 F\n0.898703 0.101299 0.049784 H\n0.202598 0.101299 0.049784 H\n0.898701 0.797404 0.049785 H\n0.000000 0.000000 0.203996 H\n0.666668 0.333338 0.255308 H\n0.566033 0.132063 0.410228 H\n0.867935 0.433966 0.410231 H\n0.566031 0.433966 0.410231 H\n0.101298 0.202596 0.549784 H\n0.797403 0.898701 0.549785 H\n0.101297 0.898701 0.549785 H\n0.000000 0.000000 0.703996 H\n0.333331 0.666663 0.755308 H\n0.433969 0.867937 0.910229 H\n0.433967 0.566032 0.910232 H\n0.132065 0.566032 0.910232 H\n0.000000 0.000000 0.088757 N\n0.666666 0.333333 0.370304 N\n0.000000 0.000000 0.588757 N\n0.333334 0.666667 0.870304 N\n0.333333 0.666665 0.241535 Si\n0.666667 0.333336 0.741535 Si\n",
"nsites": 34,
"nelements": 4,
"elements": [
"F",
"H",
"N",
"Si"
],
"chemical_system": "F-H-N-Si",
"density": 2.531385170526058,
"density_atomic": 0.14546727635828496,
"volume": 233.7295428303629,
"volume_molar": 4.139859431455571,
"formula_full": "Si2 H16 N4 F12",
"formula_reduced": "SiH8(NF3)2",
"formula_anonymous": "AB2C6D8",
"formation_energy": -1.74942692105571,
"spacegroup": 186
}
]
}